MMsINC Database Search


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MMsINC code: MMs00561631

Type: Tautomer
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C=1C(N(CCCN)C(=O)C=1O)c1ccccc1

InChI:

InChI=1/C20H19ClN2O3/c21-15-9-7-14(8-10-15)18(24)16-17(13-5-2-1-3-6-13)23(12-4-11-22)20(26)19(16)25/h1-3,5-10,17,25H,4,11-12,22H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1215 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -4.49002	SlogP: 3.3626	Reactive groups: 1

Topological Properties
Globularity: 0.26994	Sterimol/B1: 2.47738	Sterimol/B2: 3.12524	Sterimol/B3: 7.14382
Sterimol/B4: 9.69456	Sterimol/L: 14.6399

Surface and Volume Properties
Accessible surface: 621.009	Positive charged surface: 339.735	Negative charged surface: 281.274	Volume: 343.375
Hydrophobic surface: 450.648	Hydrophilic surface: 170.361

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00561630
CHEMBLOCK-ZINC04607059